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Ti6FeOs2Ru3

Alexandria ALEX

Alex-ID: agm034033338 · Space group: P2/m (#10)

Basic Information

Formula
Ti6FeOs2Ru3
Alex-ID
agm034033338
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
173.51
ų
Cell a
6.8662
Å
Cell b
3.0689
Å
Cell c
8.6828
Å
α angle
90.00
°
β angle
108.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6FeOs2Ru3
Ti
6.00 · 50.0%
Fe
1.00 · 8.3%
Os
2.00 · 16.7%
Ru
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6816
eV/atom
Corrected total energy
-114.2990
eV
Raw total energy
-114.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.3503
Total magnetisation
0.0779
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

TiFe Ti4OsRu3 Ti2OsRu

Computed at

2025-01-16 18:57:59

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034033338).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034033338
data_agm034033338
_cell_length_a     6.86616
_cell_length_b     3.06891
_cell_length_c     8.68277
_cell_angle_alpha  90.00000
_cell_angle_beta   108.49489
_cell_angle_gamma  90.00000
_cell_volume       173.51021
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.17272 0.00000 0.41935 1.00000
  Ti2 Ti 0.83171 0.00000 0.08399 1.00000
  Ti3 Ti 0.82728 0.00000 0.58065 1.00000
  Ti4 Ti 0.49898 0.00000 0.74483 1.00000
  Ti5 Ti 0.50102 0.00000 0.25517 1.00000
  Ti6 Ti 0.16829 0.00000 0.91601 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.16865 0.50000 0.16876 1.00000
  Os2 Os 0.83135 0.50000 0.83124 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.16673 0.50000 0.66526 1.00000
  Ru3 Ru 0.83327 0.50000 0.33474 1.00000
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